(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile - Moligand™ , Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of , Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of BMX non-receptor tyrosine kinase;Inhibitor of Bruton tyrosine kinase;Inhibitor of erb-b2 receptor tyrosine kinase 4;Inhibitor of tec protein tyrosine kinase;Inhibitor of TXK tyrosine

CAS: E609495 Cat. No.: E609495 PubChem CID: 73389638

GRADE & PURITY Moligand™

Synonyms

compound 9

Storage

Room temperature

Specifications

Synonyms

compound 9

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of BLK proto-oncogene; Src family tyrosine kinase;Inhibitor of BMX non-receptor tyrosine kinase;Inhibitor of Bruton tyrosine kinase;Inhibitor of erb-b2 receptor tyrosine kinase 4;Inhibitor of tec protein tyrosine kinase;Inhibitor of TXK tyrosine

Names and Identifiers

• Canonical Smiles: N#C/C(=C\C(N(C1COC1)C)(C)C)/C(=O)N1CCC[C@H]1Cn1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
• IUPAC Name: (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile
• InChIKey: YELZMARZEBVKBL-VAZXNAHHSA-N
• INCHI: 1S/C33H35FN8O3/c1-33(2,40(3)23-18-44-19-23)15-21(16-35)32(43)41-13-7-8-22(41)17-42-31-28(30(36)37-20-38-31)29(39-42)26-12-11-25(14-27(26)34)45-24-9-5-4-6-10-24/h4-6,9-12,14-15,20,22-23H,7-8,13,17-19H2,1-3H3,(H2,36,37,38)/b21-15+/t22-/m0/s1
• Isomeric SMILES: CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H]1CN2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N(C)C6COC6
• PubChem CID: 73389638

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylpyrazoles Pyrazolo[3,4-d]pyrimidines N-acylpyrrolidines Phenol ethers Phenoxy compounds Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Oxetanes Amino acids and derivatives Trialkylamines Oxacyclic compounds Nitriles Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Pyrazolopyrimidine - Pyrazolo[3,4-d]pyrimidine - N-acylpyrrolidine - Phenol ether - Phenoxy compound - Halobenzene - Aminopyrimidine - Fluorobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Imidolactam - Pyrrolidine - Pyrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Azole - Tertiary amine - Amino acid or derivatives - Carboxamide group - Oxetane - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonitrile - Nitrile - Cyanide - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ERBB4 Tclin Receptor tyrosine-protein kinase erbB-4 (1 Activities)

Discover Target: ERBB4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TXK Tchem Tyrosine-protein kinase TXK (1 Activities)

Discover Target: TXK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TEC Tchem Tyrosine-protein kinase Tec (1 Activities)

Discover Target: TEC

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BTK Tclin Tyrosine-protein kinase BTK (4 Activities)

Discover Target: BTK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BMX Tchem Cytoplasmic tyrosine-protein kinase BMX (1 Activities)

Discover Target: BMX

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BLK Tchem Tyrosine-protein kinase Blk (1 Activities)

Discover Target: BLK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha-3 (1 Activities)

Discover Target: RPS6KA3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)

Discover Target: RPS6KA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action